N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine

C23H22ClF5N4O — CID 167496824

IUPACN-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
SMILESCN1CCC(F)C1.O=CN(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClF4N3O.C5H10FN/c19-13-6-12(3-4-14(13)20)26(9-27)8-11-2-1-10(5-15(11)21)16-7-17(18(22)23)25-24-16;1-7-3-2-5(6)4-7/h1-6,9,18H,7-8H2;5H,2-4H2,1H3
InChIKeyBTRPNZSDTZCOTR-UHFFFAOYSA-N
MW500.90 g/mol
LogP5.26
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine (PubChem CID 167496824) has the molecular formula C23H22ClF5N4O and a molecular weight of 500.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
PubChem CID167496824
Molecular FormulaC23H22ClF5N4O
Molecular Weight500.90 g/mol
Exact Mass500.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
SMILESCN1CCC(F)C1.O=CN(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClF4N3O.C5H10FN/c19-13-6-12(3-4-14(13)20)26(9-27)8-11-2-1-10(5-15(11)21)16-7-17(18(22)23)25-24-16;1-7-3-2-5(6)4-7/h1-6,9,18H,7-8H2;5H,2-4H2,1H3
InChIKeyBTRPNZSDTZCOTR-UHFFFAOYSA-N
XLogP5.26
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine (CID 167496824) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine is CN1CCC(F)C1.O=CN(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?
The InChIKey is BTRPNZSDTZCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O.C5H10FN/c19-13-6-12(3-4-14(13)20)26(9-27)8-11-2-1-10(5-15(11)21)16-7-17(18(22)23)25-24-16;1-7-3-2-5(6)4-7/h1-6,9,18H,7-8H2;5H,2-4H2,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine has a molecular weight of 500.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine is sourced from PubChem (CID 167496824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).